ethyl 4-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 654688
• 分子式: C16H24N2O5
• 平均质量: 324.37216
• 单一同位素质量: 324.16852188
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N1CC(O)(CO)CCC1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CCCC(C1)(O)CO)C
• InChI: InChI=1S/C16H24N2O5/c1-4-23-15(21)13-10(2)12(11(3)17-13)14(20)18-7-5-6-16(22,8-18)9-19/h17,19,22H,4-9H2,1-3H3
• InChIKey: YOULCGJYRPEODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 4-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• 别名: ethyl 4-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.174652
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3535194
• LogD (pH = 7.4): 0.3534563
• Log P: 0.35352033
• 摩尔折射率: 86.2163 cm^3
• 极化性: 32.323776 Å^3
• 极化表面积: 102.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.07
• LOG S: -2.82
• 极化表面积: 102.86 Å^2
• 可自由旋转的化学键: 5